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Scaling behavior of genetic algorithms applied to surface structural determination by LEED
Surface Science (2008)
  • M L Viana, Departamento de F´ısica, ICEx, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970, Belo Horizonte, MG, Brazil
  • W Sim˜oes e Silva, Departamento de F´ısica, ICEx, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970, Belo Horizonte, MG, Brazil
  • E A Soares, Departamento de F´ısica, ICEx, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970, Belo Horizonte, MG, Brazil
  • V.E. de Carvalho, Departamento de F´ısica, ICEx, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970, Belo Horizonte, MG, Brazil
  • C.M.C. de Castilho, Grupo de F´ısica de Superf´ıcies e Materiais, Instituto de F´ısica, Universidade Federal da Bahia, Campus da Federa¸c˜ao, 40210-340, Salvador, BA, Brazil
  • M.A. Van Hove, Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong
Abstract
Surface structural determination by Low Energy Electron Diffraction(LEED) requires a fitting procedure between the theoretical and experimental I(V) curves. This fitting procedure is quantified through an R-factor methodology. However, the R-factor space topology presents a large number of local minima. Thus, the task of identifying the global minimum, i.e. the task of finding the correct surface structure, requires a global optimization method that is able to determine the surface structure of complex systems. In this work we present the results of the application of genetic algorithms to three different systems, including performance tests and a comparison with another opmization method previously applied to the LEED problem, Simulated Annealing. We also present a scaling relationship of the computational effort versus the number of parameters to be fitted for the genetic algorithm method.
Keywords
  • Surface structural determination,
  • LEED,
  • R-factor,
  • Global optimization,
  • Genetic algorithm
Disciplines
Publication Date
2008
DOI
10.1016/j.susc.2008.09.017
Citation Information
M L Viana, W Sim˜oes e Silva, E A Soares, V.E. de Carvalho, et al.. "Scaling behavior of genetic algorithms applied to surface structural determination by LEED" Surface Science Vol. 602 Iss. 21 (2008) p. 3395 - 3402 ISSN: 00396028
Available at: http://works.bepress.com/mavanhove/92/